asymmetric tilt grain boundaries in fcc metals by atomistic simulations

The shear response of the 3 [1̄ 1 0]-tilt (1̄ 1̄ 5)/(1 1 1) and 9 [1̄ 1 0]-tilt (1 1 5)/(1 1 1) asymmetric tilt grain boundaries (GBs) in fcc metals Cu and Al has been studied by atomistic simulation methods with the embedded atom method interatomic potentials and with a bicrystal model. It is found that the structure of the GBs studied can be well described by the coincidence site lattice (CSL) theory. Shear of these GBs at room temperature along eight different directions within the GB plane shows that these two types of GBs can transform between each other by the formation of a coherent twin boundary. The structure transformation of the GBs can also take the form of GB sliding, GB sliding–migration coupled motion, GB faceting, GB 9R structure formation, etc, depending on the shear directions adopted and the material involved (Cu or Al). The detailed structure transformation mechanisms have been analyzed with the aid of the CSL–DSC (displacement shift complete) theory. Several structure transformation paths adherent to these two types of GBs have been identified for the activation of the GB sliding–migration coupled motion. It is concluded that, although CSL–DSC theory can be applied to describe the sliding–migration coupled motion of the GBs studied, some other effects such as the shear direction within the GB plane and the bonding characteristics of the materials should also play a significant role in the shear response of these GBs. S Online supplementary data available from stacks.iop.org/MSMSE/21/ 055013/mmedia (Some figures may appear in colour only in the online journal) 0965-0393/13/055013+22$33.00 © 2013 IOP Publishing Ltd Printed in the UK & the USA 1 Modelling Simul. Mater. Sci. Eng. 21 (2013) 055013 L Wan and J Li